#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:46:29 +0300 (Thu, 05 May 2022) $
#$Revision: 275028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061373
loop_
_publ_author_name
'Su, Ruige'
'Zhao, Yuling'
'Liu, Shiqiang'
'Li, Peiying'
'Ma, Jiaying'
'Zhang, Di'
'Han, Minghu'
'Yu, Tianzhi'
_publ_section_title
;
 Synthesis and luminescence properties of functionalized V-shaped
 bis-coumarin derivatives
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6793
_journal_page_last               6803
_journal_paper_doi               10.1039/D1NJ05960B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C32 H24 N2 O4 S'
_chemical_formula_sum            'C32 H24 N2 O4 S'
_chemical_formula_weight         532.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-09
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                111.832(5)
_cell_angle_beta                 107.850(5)
_cell_angle_gamma                91.341(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8783(4)
_cell_length_b                   11.3767(8)
_cell_length_c                   14.1297(10)
_cell_measurement_reflns_used    5566
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8760
_cell_measurement_theta_min      3.5460
_cell_volume                     1245.71(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  24.00   1.00    2.00    --  -40.73  38.00 -30.00   68
  2  ω      6.00  50.00   1.00    2.00    --   40.73 -99.00 120.00   44
  3  ω     28.00  87.00   1.00    2.00    --   40.73-125.00  60.00   59
  4  ω     77.00 102.00   1.00    3.50    --  108.20-103.00 -60.00   25
  5  ω     79.00 136.00   1.00    3.50    --  108.20 -30.00-150.00   57
  6  ω    128.00 175.00   1.00    3.50    --  108.20  30.00-150.00   47
  7  ω    130.00 175.00   1.00    3.50    --  108.20  30.00-180.00   45
  8  ω     87.00 178.00   1.00    3.50    --  108.20  30.00 -90.00   91
  9  ω     80.00 119.00   1.00    3.50    --  108.20  30.00-150.00   39
 10  ω     84.00 113.00   1.00    3.50    --  108.20  30.00-180.00   29
 11  ω     36.00 134.00   1.00    3.50    --  108.20 -61.00-180.00   98
 12  ω     46.00  87.00   1.00    3.50    --  108.20 -77.00 -60.00   41
 13  ω     35.00 112.00   1.00    3.50    --  108.20 -45.00  30.00   77
 14  ω     68.00 104.00   1.00    3.50    --  108.20 -94.00 120.00   36
 15  ω     58.00 104.00   1.00    3.50    --  108.20 -94.00  60.00   46
 16  ω     40.00 112.00   1.00    3.50    --  108.20-125.00  60.00   72
 17  ω     27.00  52.00   1.00    3.50    --  108.20 -94.00  60.00   25
 18  ω     29.00  86.00   1.00    2.00    --   40.73-125.00-120.00   57
 19  ω     33.00 109.00   1.00    3.50    --  108.20 -94.00-180.00   76
 20  ω   -111.00  46.00   1.00    2.00    --  -40.73   0.00 -60.00  157
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080741000
_diffrn_orient_matrix_UB_12      0.0301433000
_diffrn_orient_matrix_UB_13      0.0699530000
_diffrn_orient_matrix_UB_21      -0.0009065000
_diffrn_orient_matrix_UB_22      0.1051290000
_diffrn_orient_matrix_UB_23      -0.0113581000
_diffrn_orient_matrix_UB_31      -0.1876247000
_diffrn_orient_matrix_UB_32      -0.0417140000
_diffrn_orient_matrix_UB_33      -0.0207201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.583
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+2.8991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3910
_reflns_number_total             4402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05960b1.cif
_cod_data_source_block           exp_2693
_cod_depositor_comments
'Adding full bibliography for 7061372--7061373.cif.'
_cod_database_code               7061373
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.816
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.534(6)
 0.466(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C25(H25), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06208(15) -0.28256(13) 0.75472(10) 0.0317(4) Uani 1 1 d . . . . .
O1 O 0.4936(4) 0.1194(3) 0.6743(3) 0.0289(8) Uani 1 1 d . . . . .
O2 O 0.7010(4) 0.2290(4) 0.6763(3) 0.0370(9) Uani 1 1 d . . . . .
O3 O 0.7578(5) 0.4902(4) 0.7933(3) 0.0401(10) Uani 1 1 d . . . . .
O4 O 0.5695(4) 0.5805(3) 0.8518(3) 0.0344(9) Uani 1 1 d . . . . .
N1 N 0.0284(5) -0.1556(4) 0.6022(3) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.2619(7) 0.8081(5) 1.0598(6) 0.0620(18) Uani 1 1 d . . . . .
C1 C 0.1094(5) -0.2653(5) 0.5772(4) 0.0248(10) Uani 1 1 d . . . . .
C2 C 0.1548(6) -0.3083(5) 0.4858(4) 0.0259(10) Uani 1 1 d . . . . .
H2 H 0.133538 -0.265946 0.439296 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2317(6) -0.4146(5) 0.4643(4) 0.0324(12) Uani 1 1 d . . . . .
H3 H 0.265511 -0.442057 0.404547 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2589(6) -0.4810(5) 0.5329(5) 0.0326(12) Uani 1 1 d . . . . .
H4 H 0.311722 -0.551909 0.518761 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2078(6) -0.4415(5) 0.6204(4) 0.0315(11) Uani 1 1 d . . . . .
H5 H 0.223006 -0.487242 0.664237 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1328(6) -0.3327(5) 0.6439(4) 0.0259(10) Uani 1 1 d . . . . .
C7 C -0.1175(6) -0.2353(5) 0.6918(4) 0.0270(10) Uani 1 1 d . . . . .
C8 C -0.2583(6) -0.2614(5) 0.7088(4) 0.0327(12) Uani 1 1 d . . . . .
H8 H -0.257959 -0.298105 0.757673 0.039 Uiso 1 1 calc R U . . .
C9 C -0.3993(6) -0.2323(5) 0.6522(5) 0.0342(12) Uani 1 1 d . . . . .
H9 H -0.493808 -0.248668 0.663762 0.041 Uiso 1 1 calc R U . . .
C10 C -0.4003(6) -0.1787(5) 0.5782(4) 0.0316(12) Uani 1 1 d . . . . .
H10 H -0.495606 -0.160380 0.539856 0.038 Uiso 1 1 calc R U . . .
C11 C -0.2600(6) -0.1527(5) 0.5615(4) 0.0276(10) Uani 1 1 d . . . . .
H11 H -0.260985 -0.117742 0.511355 0.033 Uiso 1 1 calc R U . . .
C12 C -0.1182(5) -0.1787(4) 0.6196(4) 0.0246(10) Uani 1 1 d . . . . .
C13 C 0.1074(5) -0.0323(5) 0.6390(4) 0.0235(10) Uani 1 1 d . . . . .
C14 C 0.0343(6) 0.0763(5) 0.6766(4) 0.0252(10) Uani 1 1 d . . . . .
H14 H -0.072533 0.065472 0.671451 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1185(6) 0.1975(5) 0.7207(4) 0.0263(10) Uani 1 1 d . . . . .
H15 H 0.066912 0.267413 0.743908 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2813(5) 0.2195(5) 0.7318(4) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.3440(5) 0.1108(5) 0.6833(4) 0.0238(10) Uani 1 1 d . . . . .
C18 C 0.2633(6) -0.0118(5) 0.6402(4) 0.0255(10) Uani 1 1 d . . . . .
H18 H 0.312663 -0.081197 0.611724 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5832(6) 0.2362(5) 0.7026(4) 0.0282(11) Uani 1 1 d . . . . .
C20 C 0.5267(6) 0.3497(5) 0.7617(4) 0.0279(11) Uani 1 1 d . . . . .
C21 C 0.3847(6) 0.3429(5) 0.7839(4) 0.0258(10) Uani 1 1 d . . . . .
C22 C 0.3510(6) 0.4568(5) 0.8578(4) 0.0270(10) Uani 1 1 d . . . . .
C23 C 0.4430(6) 0.5752(5) 0.8877(4) 0.0314(11) Uani 1 1 d . . . . .
C24 C 0.6301(6) 0.4714(5) 0.8014(4) 0.0305(11) Uani 1 1 d . . . . .
C25 C 0.4153(7) 0.6903(5) 0.9520(5) 0.0380(13) Uani 1 1 d . . . . .
H25 H 0.478002 0.765689 0.966396 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2929(7) 0.6958(5) 0.9966(5) 0.0398(13) Uani 1 1 d . . . . .
C27 C 0.2076(6) 0.5762(5) 0.9761(4) 0.0312(11) Uani 1 1 d . . . . .
H27 H 0.130670 0.575154 1.008179 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2371(6) 0.4633(5) 0.9101(4) 0.0285(11) Uani 1 1 d . . . . .
H28 H 0.179698 0.387172 0.899184 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1264(7) 0.8159(6) 1.0993(5) 0.0429(14) Uani 1 1 d . . . . .
H29A H 0.141875 0.899515 1.157292 0.051 Uiso 1 1 calc R U . . .
H29B H 0.125651 0.752107 1.129555 0.051 Uiso 1 1 calc R U . . .
C30 C -0.0339(9) 0.7954(7) 1.0137(6) 0.0540(17) Uani 1 1 d . . . . .
H30A H -0.030843 0.851750 0.977662 0.081 Uiso 1 1 calc R U . . .
H30B H -0.114918 0.813328 1.046947 0.081 Uiso 1 1 calc R U . . .
H30C H -0.058395 0.708087 0.961880 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3002(19) 0.9281(19) 1.0342(12) 0.043(5) Uani 0.47(3) 1 d . . P A 2
H31A H 0.312296 0.901047 0.963593 0.052 Uiso 0.47(3) 1 calc R U P A 2
H31B H 0.216485 0.981277 1.036690 0.052 Uiso 0.47(3) 1 calc R U P A 2
C32 C 0.455(2) 0.9982(17) 1.1233(12) 0.052(5) Uani 0.47(3) 1 d . . P A 2
H32A H 0.481478 1.079193 1.120888 0.079 Uiso 0.47(3) 1 calc R U P A 2
H32B H 0.539121 0.947918 1.113709 0.079 Uiso 0.47(3) 1 calc R U P A 2
H32C H 0.444845 1.012253 1.192111 0.079 Uiso 0.47(3) 1 calc R U P A 2
C33 C 0.3804(16) 0.9310(14) 1.1114(9) 0.036(4) Uani 0.53(3) 1 d . . P A 1
H33A H 0.381485 0.981314 1.184156 0.044 Uiso 0.53(3) 1 calc R U P A 1
H33B H 0.487587 0.912687 1.114723 0.044 Uiso 0.53(3) 1 calc R U P A 1
C34 C 0.3213(18) 1.0008(19) 1.0384(14) 0.060(5) Uani 0.53(3) 1 d . . P A 1
H34A H 0.391424 1.080377 1.066016 0.090 Uiso 0.53(3) 1 calc R U P A 1
H34B H 0.215026 1.017675 1.036073 0.090 Uiso 0.53(3) 1 calc R U P A 1
H34C H 0.319684 0.948928 0.966718 0.090 Uiso 0.53(3) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C7 97.6(2) . . ?
C17 O1 C19 121.9(4) . . ?
C23 O4 C24 122.6(4) . . ?
C12 N1 C1 114.2(4) . . ?
C13 N1 C1 121.7(4) . . ?
C13 N1 C12 121.3(4) . . ?
C26 N2 C29 122.4(5) . . ?
C26 N2 C31 115.4(7) . . ?
C26 N2 C33 122.1(6) . . ?
C29 N2 C31 113.1(6) . . ?
C29 N2 C33 114.6(6) . . ?
C2 C1 N1 121.5(5) . . ?
C2 C1 C6 120.4(5) . . ?
C6 C1 N1 118.0(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 S1 119.8(4) . . ?
C1 C6 C5 119.5(5) . . ?
C5 C6 S1 120.8(4) . . ?
C8 C7 S1 120.6(4) . . ?
C8 C7 C12 120.1(5) . . ?
C12 C7 S1 119.2(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 N1 118.7(4) . . ?
C11 C12 N1 121.0(4) . . ?
C11 C12 C7 120.2(4) . . ?
N1 C13 C14 121.8(4) . . ?
N1 C13 C18 120.5(4) . . ?
C18 C13 C14 117.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C21 126.5(4) . . ?
C17 C16 C15 115.2(4) . . ?
C17 C16 C21 118.2(4) . . ?
O1 C17 C16 121.7(4) . . ?
C18 C17 O1 114.7(4) . . ?
C18 C17 C16 123.6(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
O1 C19 C20 116.5(4) . . ?
O2 C19 O1 114.8(4) . . ?
O2 C19 C20 128.7(5) . . ?
C19 C20 C24 116.3(4) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 C24 121.5(4) . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C22 118.4(4) . . ?
C22 C21 C16 124.0(4) . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 C28 114.4(5) . . ?
C28 C22 C21 126.6(4) . . ?
O4 C23 C22 120.3(4) . . ?
C25 C23 O4 115.7(5) . . ?
C25 C23 C22 124.0(5) . . ?
O3 C24 O4 115.8(4) . . ?
O3 C24 C20 128.4(5) . . ?
O4 C24 C20 115.7(4) . . ?
C23 C25 H25 119.7 . . ?
C23 C25 C26 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
N2 C26 C25 122.0(5) . . ?
N2 C26 C27 121.3(5) . . ?
C25 C26 C27 116.6(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C22 C28 H28 118.5 . . ?
C27 C28 C22 123.0(5) . . ?
C27 C28 H28 118.5 . . ?
N2 C29 H29A 108.7 . . ?
N2 C29 H29B 108.7 . . ?
N2 C29 C30 114.1(6) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 111.1 . . ?
N2 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 N2 103.1(13) . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 110.8 . . ?
N2 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 N2 104.6(12) . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.768(5) . ?
S1 C7 1.774(5) . ?
O1 C17 1.377(5) . ?
O1 C19 1.385(6) . ?
O2 C19 1.207(6) . ?
O3 C24 1.196(6) . ?
O4 C23 1.375(6) . ?
O4 C24 1.395(6) . ?
N1 C1 1.438(6) . ?
N1 C12 1.432(6) . ?
N1 C13 1.385(6) . ?
N2 C26 1.351(7) . ?
N2 C29 1.465(7) . ?
N2 C31 1.59(2) . ?
N2 C33 1.515(17) . ?
C1 C2 1.388(7) . ?
C1 C6 1.395(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(7) . ?
C7 C8 1.389(7) . ?
C7 C12 1.392(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(7) . ?
C13 C14 1.411(7) . ?
C13 C18 1.392(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.411(6) . ?
C16 C17 1.395(7) . ?
C16 C21 1.454(7) . ?
C17 C18 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.449(7) . ?
C20 C21 1.397(7) . ?
C20 C24 1.457(7) . ?
C21 C22 1.435(7) . ?
C22 C23 1.405(7) . ?
C22 C28 1.413(7) . ?
C23 C25 1.367(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(8) . ?
C26 C27 1.426(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(7) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.504(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.50(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.51(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C8 C9 -175.1(4) . . . . ?
S1 C7 C12 N1 -2.6(6) . . . . ?
S1 C7 C12 C11 173.6(4) . . . . ?
O1 C17 C18 C13 -176.4(4) . . . . ?
O1 C19 C20 C21 -3.5(7) . . . . ?
O1 C19 C20 C24 173.6(4) . . . . ?
O2 C19 C20 C21 178.3(5) . . . . ?
O2 C19 C20 C24 -4.5(8) . . . . ?
O4 C23 C25 C26 -177.6(5) . . . . ?
N1 C1 C2 C3 -179.7(4) . . . . ?
N1 C1 C6 S1 0.4(6) . . . . ?
N1 C1 C6 C5 178.5(4) . . . . ?
N1 C13 C14 C15 174.8(4) . . . . ?
N1 C13 C18 C17 -175.8(4) . . . . ?
N2 C26 C27 C28 178.5(6) . . . . ?
C1 N1 C12 C7 50.7(6) . . . . ?
C1 N1 C12 C11 -125.6(5) . . . . ?
C1 N1 C13 C14 -171.8(4) . . . . ?
C1 N1 C13 C18 8.0(7) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
C2 C1 C6 S1 -175.8(4) . . . . ?
C2 C1 C6 C5 2.3(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -2.0(8) . . . . ?
C4 C5 C6 S1 178.6(4) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C6 S1 C7 C8 140.1(4) . . . . ?
C6 S1 C7 C12 -35.9(4) . . . . ?
C6 C1 C2 C3 -3.6(7) . . . . ?
C7 S1 C6 C1 37.1(4) . . . . ?
C7 S1 C6 C5 -141.0(4) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C8 C7 C12 N1 -178.7(4) . . . . ?
C8 C7 C12 C11 -2.4(7) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 N1 178.5(4) . . . . ?
C10 C11 C12 C7 2.3(7) . . . . ?
C12 N1 C1 C2 126.8(5) . . . . ?
C12 N1 C1 C6 -49.3(6) . . . . ?
C12 N1 C13 C14 -12.1(7) . . . . ?
C12 N1 C13 C18 167.7(4) . . . . ?
C12 C7 C8 C9 0.9(7) . . . . ?
C13 N1 C1 C2 -72.1(6) . . . . ?
C13 N1 C1 C6 111.7(5) . . . . ?
C13 N1 C12 C7 -110.5(5) . . . . ?
C13 N1 C12 C11 73.3(6) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C14 C13 C18 C17 4.1(7) . . . . ?
C14 C15 C16 C17 7.4(7) . . . . ?
C14 C15 C16 C21 -175.4(5) . . . . ?
C15 C16 C17 O1 170.8(4) . . . . ?
C15 C16 C17 C18 -8.6(7) . . . . ?
C15 C16 C21 C20 -163.0(5) . . . . ?
C15 C16 C21 C22 18.1(8) . . . . ?
C16 C17 C18 C13 3.0(8) . . . . ?
C16 C21 C22 C23 -168.4(5) . . . . ?
C16 C21 C22 C28 15.1(8) . . . . ?
C17 O1 C19 O2 -169.9(5) . . . . ?
C17 O1 C19 C20 11.7(7) . . . . ?
C17 C16 C21 C20 14.1(7) . . . . ?
C17 C16 C21 C22 -164.8(5) . . . . ?
C18 C13 C14 C15 -5.1(7) . . . . ?
C19 O1 C17 C16 -6.7(7) . . . . ?
C19 O1 C17 C18 172.7(4) . . . . ?
C19 C20 C21 C16 -9.1(7) . . . . ?
C19 C20 C21 C22 169.8(5) . . . . ?
C19 C20 C24 O3 -1.4(9) . . . . ?
C19 C20 C24 O4 175.9(4) . . . . ?
C20 C21 C22 C23 12.7(7) . . . . ?
C20 C21 C22 C28 -163.7(5) . . . . ?
C21 C16 C17 O1 -6.6(7) . . . . ?
C21 C16 C17 C18 174.0(5) . . . . ?
C21 C20 C24 O3 175.8(6) . . . . ?
C21 C20 C24 O4 -6.9(8) . . . . ?
C21 C22 C23 O4 -3.9(8) . . . . ?
C21 C22 C23 C25 175.9(5) . . . . ?
C21 C22 C28 C27 -177.3(5) . . . . ?
C22 C23 C25 C26 2.6(10) . . . . ?
C23 O4 C24 O3 -165.9(5) . . . . ?
C23 O4 C24 C20 16.4(7) . . . . ?
C23 C22 C28 C27 6.1(8) . . . . ?
C23 C25 C26 N2 -179.6(6) . . . . ?
C23 C25 C26 C27 3.4(9) . . . . ?
C24 O4 C23 C22 -11.3(8) . . . . ?
C24 O4 C23 C25 168.9(5) . . . . ?
C24 C20 C21 C16 173.9(5) . . . . ?
C24 C20 C21 C22 -7.2(8) . . . . ?
C25 C26 C27 C28 -4.4(9) . . . . ?
C26 N2 C29 C30 -73.3(9) . . . . ?
C26 N2 C31 C32 -102.8(10) . . . . ?
C26 N2 C33 C34 99.3(11) . . . . ?
C26 C27 C28 C22 -0.5(8) . . . . ?
C28 C22 C23 O4 173.0(5) . . . . ?
C28 C22 C23 C25 -7.3(8) . . . . ?
C29 N2 C26 C25 174.8(6) . . . . ?
C29 N2 C26 C27 -8.3(11) . . . . ?
C29 N2 C31 C32 109.2(10) . . . . ?
C29 N2 C33 C34 -91.2(10) . . . . ?
C31 N2 C26 C25 30.1(11) . . . . ?
C31 N2 C26 C27 -153.0(8) . . . . ?
C31 N2 C29 C30 72.1(9) . . . . ?
C33 N2 C26 C25 -16.4(12) . . . . ?
C33 N2 C26 C27 160.4(8) . . . . ?
C33 N2 C29 C30 117.2(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.534(6)
2 0.466(6)
